
 MeTRH

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.7702    5.0620   -0.6329 C   0  0  0  0  0
    2.8173    4.2054   -1.1367 N   0  0  0  0  0
    4.0217    3.8861   -0.3949 C   0  0  0  0  0
    4.8915    3.2318   -1.4643 C   0  0  0  0  0
    3.8901    2.5397   -2.3846 C   0  0  0  0  0
    2.6533    3.3885   -2.2481 C   0  0  0  0  0
    1.6683    3.3316   -2.9663 O   0  0  0  0  0
    3.7868    2.9252    0.7904 C   0  0  0  0  0
    4.0141    1.7173    0.7427 O   0  0  0  0  0
    3.3005    3.5152    1.9352 N   0  0  0  0  0
    3.0305    2.7435    3.1599 C   0  0  0  0  0
    4.0607    3.0535    4.2615 C   0  0  0  0  0
    5.4741    2.6485    3.9678 C   0  0  0  0  0
    6.6468    2.9721    4.6215 C   0  0  0  0  0
    7.7308    2.4100    4.0009 N   0  0  0  0  0
    7.2387    1.7315    2.9924 C   0  0  0  0  0
    5.8771    1.8206    2.9450 N   0  0  0  0  0
    1.6132    3.1391    3.6152 C   0  0  0  0  0
    1.4334    4.0439    4.4341 O   0  0  0  0  0
    0.5478    2.5877    2.9335 N   0  0  0  0  0
    0.6064    1.4954    1.9715 C   0  0  0  0  0
   -0.8146    1.3672    1.4531 C   0  0  0  0  0
   -1.6530    1.7565    2.6654 C   0  0  0  0  0
   -0.8449    2.8970    3.2966 C   0  0  0  0  0
   -1.3690    4.2549    2.7802 C   0  0  0  0  0
   -2.5416    4.6067    2.8851 O   0  0  0  0  0
   -0.4590    5.0944    2.2046 N   0  0  0  0  0
    1.1284    5.3902   -1.4594 H   0  0  0  0  0
    2.2142    5.9349   -0.1515 H   0  0  0  0  0
    1.1670    4.4957    0.0747 H   0  0  0  0  0
    4.4875    4.8053   -0.0257 H   0  0  0  0  0
    5.4220    4.0090   -2.0294 H   0  0  0  0  0
    5.6414    2.5385   -1.0711 H   0  0  0  0  0
    4.2417    2.5219   -3.4195 H   0  0  0  0  0
    3.6593    1.5249   -2.0468 H   0  0  0  0  0
    3.1960    4.5219    1.9785 H   0  0  0  0  0
    3.0465    1.6688    2.9508 H   0  0  0  0  0
    3.7530    2.5593    5.1922 H   0  0  0  0  0
    4.0596    4.1323    4.4709 H   0  0  0  0  0
    6.7677    3.5894    5.5030 H   0  0  0  0  0
    7.8084    1.1623    2.2702 H   0  0  0  0  0
    5.2896    1.3885    2.2381 H   0  0  0  0  0
    0.9196    0.5915    2.5053 H   0  0  0  0  0
    1.3162    1.7050    1.1708 H   0  0  0  0  0
   -0.9819    2.0817    0.6375 H   0  0  0  0  0
   -1.0381    0.3639    1.0806 H   0  0  0  0  0
   -2.6738    2.0304    2.3838 H   0  0  0  0  0
   -1.7059    0.9083    3.3585 H   0  0  0  0  0
   -0.9448    2.9044    4.3889 H   0  0  0  0  0
    0.4980    5.0164    2.5157 H   0  0  0  0  0
   -0.8046    6.0256    2.0064 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
MeTRH

>  <PubChem CID>
5311291

>  <Formula>
C17H24N6O4

>  <Molecular Weight>
376.417000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
-2.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(CCC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N

>  <Isomeric SMILES>
CN1[C@@H](CCC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N

>  <InChI Std. ID>
InChI=1S/C17H24N6O4/c1-22-13(4-5-14(22)24)16(26)21-11(7-10-8-19-9-20-10)17(27)23-6-2-3-12(23)15(18)25/h8-9,11-13H,2-7H2,1H3,(H2,18,25)(H,19,20)(H,21,26)/t11-,12-,13-/m0/s1

>  <InChI Key>
DJLHRAHTTSWYAW-AVGNSLFASA-N

